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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
composite | G2 | 0.327 |
---|---|---|
G3B3 | 0.390 | |
G4 | 0.405 | |
CBS-Q | 0.434 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.997 | 0.119 | -0.189 | 0.339 | -0.149 | -0.149 | 0.341 | 0.192 | 0.192 | -0.110 | 0.315 | -0.011 | 0.257 | 0.339 | 0.442 | 0.425 | 0.415 | 0.424 | |
density functional | LSDA | -4.034 | 6.639 | 0.097 | 0.398 | 0.202 | 0.202 | 0.936 | 0.646 | 0.646 | 0.374 | 0.763 | 1.019 | |||||||
BLYP | -4.552 | -0.479 | -0.525 | -0.201 | -0.406 | -0.406 | 0.400 | 0.051 | 0.051 | -0.340 | -0.241 | 0.173 | ||||||||
B1B95 | -4.504 | -0.193 | 0.221 | -0.080 | -0.080 | 0.549 | 0.247 | 0.247 | -0.030 | 0.027 | 0.331 | 0.573 | 0.561 | |||||||
B3LYP | -4.126 | -0.091 | -0.187 | 0.168 | -0.094 | 0.596 | 0.325 | 0.325 | -0.035 | 0.510 | 0.067 | 0.429 | 0.534 | 0.681 | 0.672 | 0.669 | ||||
B3LYPultrafine | -0.094 | 0.673 | ||||||||||||||||||
B3PW91 | -4.031 | 0.053 | -0.060 | 0.274 | 0.004 | 0.004 | 0.589 | 0.371 | 0.371 | 0.062 | 0.165 | 0.462 | ||||||||
mPW1PW91 | -3.992 | 0.088 | -0.040 | 0.304 | 0.020 | 0.020 | 0.602 | 0.377 | 0.377 | 0.076 | 0.179 | 0.468 | ||||||||
M06-2X | -0.134 | -0.114 | 0.564 | |||||||||||||||||
PBEPBE | -4.414 | -0.262 | -0.328 | -0.023 | -0.235 | -0.235 | 0.489 | 0.171 | 0.171 | -0.169 | -0.071 | 0.286 | ||||||||
PBE1PBE | -0.021 | |||||||||||||||||||
HSEh1PBE | 0.031 | -0.028 | 0.576 | 0.440 | ||||||||||||||||
TPSSh | -0.037 | 0.544 | 0.019 | 0.417 | ||||||||||||||||
wB97X-D | -0.097 | -0.050 | 0.543 | 0.307 | 0.478 | -58.567 | 0.392 | 0.594 | ||||||||||||
B97D3 | -0.272 | -0.251 | 0.440 | 0.170 | 0.517 | 0.356 | 0.276 | 0.524 | 0.625 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -5.754 | -1.182 | -0.887 | -0.831 | -0.831 | -0.191 | -0.434 | -0.434 | -0.585 | -0.315 | -0.677 | -0.186 | 0.027 | 0.107 | |||||
MP2=FULL | -1.186 | -1.022 | -0.899 | -0.838 | -0.838 | -0.197 | -0.441 | -0.441 | -0.616 | -0.680 | ||||||||||
MP3=FULL | -0.520 | 0.093 | ||||||||||||||||||
MP4 | -1.450 | -0.967 | ||||||||||||||||||
B2PLYP | -0.416 | 0.146 | ||||||||||||||||||
Configuration interaction | CID | -0.660 | -0.630 | -0.375 | -0.485 | -0.091 | ||||||||||||||
CISD | -0.695 | -0.652 | -0.413 | -0.508 | -0.112 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -0.870 | -0.761 | -0.578 | -0.593 | -0.593 | 0.059 | -0.177 | -0.177 | -0.289 | -0.430 | 0.118 | ||||||||
QCISD(T) | -0.704 | -0.542 | 0.027 | 0.242 | 0.354 | |||||||||||||||
Coupled Cluster | CCD | -0.784 | -0.721 | -0.488 | -0.553 | -0.553 | 0.058 | -0.145 | -0.145 | -0.281 | -0.401 | 0.120 | 0.288 | 0.382 | ||||||
CCSD | -0.554 | |||||||||||||||||||
CCSD(T) | -0.537 | 0.030 | 0.241 | 0.354 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.748 | 0.756 | 0.603 | 0.726 | 0.302 | ||||
density functional | B3LYP | 0.760 | 0.775 | 0.549 | 0.704 | 0.507 | ||||
PBEPBE | 0.367 | |||||||||
Moller Plesset perturbation | MP2 | -0.411 | -0.403 | -0.615 | -0.445 | -0.094 |